• Example saccharides
• Example non-saccharides
• RCSB Ligand Expo entries
• Saccharide entries in Ligand Expo
• Saccharide fingerprints

Submission ID: MYB
File name: alatis_output_compound.sdf

Download outputs in JSON format here.

Probabilities of the best carbohydrate fragment:

• Fragment probability: 0.71
• Compound probability: 0.52

List of identified carbohydrate fragments:

• C₆H₁₁N₁O₃
  Fragment probability: 0.65
  Fragment mass: 117.14590000000001
  Fragment main chain atoms: [16, 18, 20, 19]
  Fragment all atoms: [16, 55, 56, 22, 62, 18, 57, 21, 20, 59, 25, 64, 19, 58, 15, 53, 54, 12, 48, 24, 63]
  

• C₃H₆N₁O₂
  Fragment probability: 0.71
  Fragment mass: 103.11940000000001
  Fragment main chain atoms: [16, 18, 20]
  Fragment all atoms: [16, 55, 56, 22, 62, 18, 57, 21, 20, 59, 25, 64]
  

• C₉H₁₆N₁O₃
  Fragment probability: 0.58
  Fragment mass: 174.2169
  Fragment main chain atoms: [16, 18, 20, 19, 15, 12, 9]
  Fragment all atoms: [16, 55, 56, 22, 62, 18, 57, 21, 20, 59, 25, 64, 19, 58, 24, 63, 15, 53, 54, 12, 48, 9, 43, 7, 39, 40, 5, 35, 36]
  

• C₆H₁₀N₁O₂
  Fragment probability: 0.54
  Fragment mass: 69.1048
  Fragment main chain atoms: [19, 20]
  Fragment all atoms: [19, 58, 15, 53, 54, 12, 48, 24, 63, 20, 59, 18, 57, 16, 55, 56, 21, 25, 64]
  

• C₃H₅O₁
  Fragment probability: 0.58
  Fragment mass: 83.10820000000001
  Fragment main chain atoms: [19, 15, 12]
  Fragment all atoms: [19, 58, 24, 63, 15, 53, 54, 12, 48]
  

• C₆H₉
  Fragment probability: 0.38
  Fragment mass: 54.090199999999996
  Fragment main chain atoms: [9, 12]
  Fragment all atoms: [9, 43, 7, 39, 40, 5, 35, 36, 12, 48, 15, 53, 54, 19, 58]
  

Most similar ligands:

Citation:

• Hesam Dashti, William M. Westler, Jonathan R. Wedell, Olga V. Demler, Hamid R. Eghbalnia, John L. Markley & Samia Mora, Probabilistic identification of saccharide moieties in biomolecules and their protein complexes, Scientific Data volume 7, Article number: 210 (2020), https://doi.org/10.1038/s41597-020-0547-y, https://www.nature.com/articles/s41597-020-0547-y

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